REMARK Name = BDB018027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.189 0.670 0.335 0.00 0.00 -0.281 NA ATOM 2 C LIG 1 -1.691 -0.539 -0.329 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.292 -1.587 0.575 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.590 -1.876 0.146 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.390 -2.810 0.769 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.847 -3.476 1.868 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.543 -3.203 2.316 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -4.794 -4.655 2.693 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.918 -1.098 -0.954 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.803 -1.103 -1.439 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.753 -2.250 1.667 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.874 -0.244 -1.306 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.907 0.566 -2.221 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.429 -1.018 -1.088 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.229 0.300 -1.562 0.00 0.00 +0.102 C ATOM 16 C LIG 1 1.741 0.146 -1.699 0.00 0.00 +0.221 C ATOM 17 O LIG 1 2.238 -0.904 -2.107 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 2.512 1.261 -1.422 0.00 0.00 -0.297 N ATOM 19 C LIG 1 1.929 2.458 -0.844 0.00 0.00 +0.109 C ATOM 20 C LIG 1 0.870 2.077 0.172 0.00 0.00 +0.038 C ATOM 21 C LIG 1 -0.263 1.363 -0.556 0.00 0.00 +0.072 C ENDROOT BRANCH 14 22 ATOM 22 C LIG 1 -0.645 -2.103 -2.135 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -0.433 -3.446 -1.780 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -0.038 -3.738 -0.530 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -0.630 -4.481 -2.696 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -0.374 -6.120 -2.235 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.044 -4.192 -3.993 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.260 -2.867 -4.367 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.063 -1.832 -3.447 0.00 0.00 +0.007 A ENDBRANCH 14 22 BRANCH 1 30 ATOM 30 C LIG 1 -1.857 1.350 1.429 0.00 0.00 +0.092 C BRANCH 30 32 ATOM 31 C LIG 1 -3.219 3.050 2.655 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -2.992 2.412 1.261 0.00 0.00 -0.025 C ATOM 33 C LIG 1 -4.329 1.792 0.830 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -2.630 3.542 0.288 0.00 0.00 +0.012 C ENDBRANCH 30 32 ENDBRANCH 1 30 BRANCH 18 35 ATOM 35 C LIG 1 3.959 1.209 -1.604 0.00 0.00 +0.142 C BRANCH 35 36 ATOM 36 C LIG 1 4.689 0.940 -0.306 0.00 0.00 -0.030 A ATOM 37 C LIG 1 5.417 1.956 0.331 0.00 0.00 +0.006 A ATOM 38 C LIG 1 6.070 1.708 1.540 0.00 0.00 +0.015 A ATOM 39 C LIG 1 6.011 0.437 2.117 0.00 0.00 +0.059 A ATOM 40 C LIG 1 5.275 -0.581 1.502 0.00 0.00 +0.015 A ATOM 41 C LIG 1 4.624 -0.329 0.293 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 6.713 0.213 3.401 0.00 0.00 +0.337 C ATOM 43 O LIG 1 6.747 1.041 4.294 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 7.347 -0.977 3.457 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 7.372 -1.463 2.612 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 18 35 TORSDOF 7